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Title: An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture

Journal Article · · International Journal of High Performance Computing Applications
 [1];  [2];  [3];  [4]
  1. Lomonosov Moscow State Univ., Moscow (Russian Federation)
  2. RSC Technologies, Moscow (Russian Federation)
  3. Intel Corporation, Schaumburg, IL (United States)
  4. Argonne National Lab. (ANL), Argonne, IL (United States)
+ Show Author Affiliations

The Hartree–Fock method in the General Atomic and Molecular Structure System (GAMESS) quantum chemistry package represents one of the most irregular algorithms in computation today. Major steps in the calculation are the irregular computation of electron repulsion integrals and the building of the Fock matrix. These are the central components of the main self consistent field (SCF) loop, the key hot spot in electronic structure codes. By threading the Message Passing Interface (MPI) ranks in the official release of the GAMESS code, we not only speed up the main SCF loop (4× to 6× for large systems) but also achieve a significant (>2>2×) reduction in the overall memory footprint. These improvements are a direct consequence of memory access optimizations within the MPI ranks. We benchmark our implementation against the official release of the GAMESS code on the Intel® Xeon Phi™ supercomputer. Scaling numbers are reported on up to 7680 cores on Intel Xeon Phi coprocessors.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22), Scientific User Facilities Division; Intel Corporation
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1401981
Alternate ID(s):
OSTI ID: 1402492
Journal Information:
International Journal of High Performance Computing Applications, Vol. 2017; ISSN 1094-3420
Publisher:
SAGECopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 12 works
Citation information provided by
Web of Science

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Cited By (1)

Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method journal March 2019

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Related Subjects

97 MATHEMATICS AND COMPUTING
GAMESS
Intel Xeon Phi
MPI
OpenMP
Parallel Hartree-Fock-Roothaan
integral computation
irregular computation
quantum chemistry